1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone

C17H26N2O3 — CID 122485220

IUPAC1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone
SMILESCNCC[C@@H](O)c1cccc(OC[C@@H]2CCCN2C(C)=O)c1
InChIInChI=1S/C17H26N2O3/c1-13(20)19-10-4-6-15(19)12-22-16-7-3-5-14(11-16)17(21)8-9-18-2/h3,5,7,11,15,17-18,21H,4,6,8-10,12H2,1-2H3/t15-,17+/m0/s1
InChIKeyBZWFAHZPHHEPOQ-DOTOQJQBSA-N
MW306.41 g/mol
LogP1.72
Rot. Bonds7

About 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 122485220) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone
PubChem CID122485220
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone
SMILESCNCC[C@@H](O)c1cccc(OC[C@@H]2CCCN2C(C)=O)c1
InChIInChI=1S/C17H26N2O3/c1-13(20)19-10-4-6-15(19)12-22-16-7-3-5-14(11-16)17(21)8-9-18-2/h3,5,7,11,15,17-18,21H,4,6,8-10,12H2,1-2H3/t15-,17+/m0/s1
InChIKeyBZWFAHZPHHEPOQ-DOTOQJQBSA-N
XLogP1.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
CID 131733435
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
1-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidin-2-yl]propan-2-one
CID 81133458
CID 172583865
CID 172583865
N-[3-hydroxy-3-[3-[(1-methylcyclohexyl)methoxy]phenyl]propyl]acetamide
CID 130372959
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119634469
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651265
4-[(1-propanoylpyrrolidin-2-yl)methoxy]-N-propan-2-ylbenzamide
CID 50846264
(2R)-2-[[4-[(3-methoxyphenyl)methoxy]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 69402656
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
CID 161307667

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone (CID 122485220) is 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone is CNCC[C@@H](O)c1cccc(OC[C@@H]2CCCN2C(C)=O)c1.
What is the InChIKey of 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is BZWFAHZPHHEPOQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-13(20)19-10-4-6-15(19)12-22-16-7-3-5-14(11-16)17(21)8-9-18-2/h3,5,7,11,15,17-18,21H,4,6,8-10,12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone?
1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[3-[(1R)-1-hydroxy-3-(methylamino)propyl]phenoxy]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 122485220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).